5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate

C21H18F2N2O4 — CID 160768064

IUPAC5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(F)c(C)cc2[nH]1.Cc1cc2[nH]c(C(=O)O)cc2cc1F
InChIInChI=1S/C11H10FNO2.C10H8FNO2/c1-6-3-9-7(4-8(6)12)5-10(13-9)11(14)15-2;1-5-2-8-6(3-7(5)11)4-9(12-8)10(13)14/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14)
InChIKeyRYYFPHKFYLYRSM-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.72
Rot. Bonds2

About 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate

5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate (PubChem CID 160768064) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
PubChem CID160768064
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(F)c(C)cc2[nH]1.Cc1cc2[nH]c(C(=O)O)cc2cc1F
InChIInChI=1S/C11H10FNO2.C10H8FNO2/c1-6-3-9-7(4-8(6)12)5-10(13-9)11(14)15-2;1-5-2-8-6(3-7(5)11)4-9(12-8)10(13)14/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14)
InChIKeyRYYFPHKFYLYRSM-UHFFFAOYSA-N
XLogP4.72
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338224
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
5-fluoro-6-hydroxy-1H-indole-2-carboxylic acid
CID 141128884
5-hydroxy-6-methyl-1H-indole-2-carboxylic acid
CID 83817997
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
methyl 6-methyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58437486
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 16768515
5-fluoro-2,6-dimethyl-1H-indole
CID 130063636
(6-fluoro-1H-indol-2-yl)methanol;methyl 6-fluoro-1H-indole-2-carboxylate
CID 165084433

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate (CID 160768064) is 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate is COC(=O)c1cc2cc(F)c(C)cc2[nH]1.Cc1cc2[nH]c(C(=O)O)cc2cc1F.
What is the InChIKey of 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate?
The InChIKey is RYYFPHKFYLYRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2.C10H8FNO2/c1-6-3-9-7(4-8(6)12)5-10(13-9)11(14)15-2;1-5-2-8-6(3-7(5)11)4-9(12-8)10(13)14/h3-5,13H,1-2H3;2-4,12H,1H3,(H,13,14).
What are the key properties of 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate?
5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 160768064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).